Ligand profile

ZINC22151790

Virtual-screening candidate from ZINC.

Bound to: VK055_5051 — exonuclease I, 3' -- 5' specific deoxyribophosphodiesterase

Via homolog UniProt P04995 Formula C₁₃H₈ClF₃N₂O₂
Tanimoto 0.54
Mol. weight 316.67 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22151790
UniProt (similar protein)
P04995
Tanimoto
0.537
Target protein
VK055_5051

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 316.67 Da
LogP (Crippen) 4.20
H-bond donors 2
H-bond acceptors 3
TPSA 62.22 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.08
Formula C₁₃H₈ClF₃N₂O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 62.2
  • −1 ≤ LogP ≤ 5 4.20
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 316.7
  • LogP ≤ 5 4.20
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 62.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cccnc1Nc1cc(C(F)(F)F)ccc1Cl
InChI 
InChI=1S/C13H8ClF3N2O2/c14-9-4-3-7(13(15,16)17)6-10(9)19-11-8(12(20)21)2-1-5-18-11/h1-6H,(H,18,19)(H,20,21)
InChIKey 
XTAAXHZWKLXBCG-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CF1
Homolog
P04995

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_5051.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)